prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H40N3O4P — CID 59917487

About prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 59917487) has the molecular formula C36H40N3O4P and a molecular weight of 609.71 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 59917487
• Molecular Formula: C36H40N3O4P
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.28
• IUPAC Name: prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)C1C=C(C)N(C)N1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H40N3O4P/c1-6-22-43-36(42)35(39-31(33(25(2)3)34(39)41)24-32(40)30-23-26(4)38(5)37-30)44(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h6-21,23,25,30-31,33,37H,1,22,24H2,2-5H3/t30?,31-,33-/m1/s1
• InChIKey: UBXNTRVKTMLUGN-XXGLWMSDSA-N
• XLogP: 4.00
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 59917487) is prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)C1C=C(C)N(C)N1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is UBXNTRVKTMLUGN-XXGLWMSDSA-N. The full InChI is InChI=1S/C36H40N3O4P/c1-6-22-43-36(42)35(39-31(33(25(2)3)34(39)41)24-32(40)30-23-26(4)38(5)37-30)44(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h6-21,23,25,30-31,33,37H,1,22,24H2,2-5H3/t30?,31-,33-/m1/s1.

What are the key properties of prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 609.71 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3R)-2-[2-(2,3-dimethyl-1,5-dihydropyrazol-5-yl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 59917487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).